tert-Butyl (17-amino-3,6,9,12,15-pentaoxaheptadecyl)carbamate

Introduction

CAS No. :	189209-27-6	MDL No. :	MFCD22056313
Formula :	C17H36N2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASGHPQVHGBCLDZ-UHFFFAOYSA-N
M.W :	380.48	Pubchem ID :	60146195
Synonyms :		Chemical Name :	tert-Butyl (17-amino-3,6,9,12,15-pentaoxaheptadecyl)carbamate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	20
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.48
TPSA :	110.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.64
Log Po/w (XLOGP3) :	-0.75
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	149.0 mg/ml ; 0.392 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	30.7 mg/ml ; 0.0806 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0407 mg/ml ; 0.000107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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